6-(diethylamino)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase ID: 38091
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(ccc2c(c1)c(=O)[nH][nH]c2=O)N(CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CC
• InChI: InChI=1S/C12H15N3O2/c1-3-15(4-2)8-5-6-9-10(7-8)12(17)14-13-11(9)16/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,17)
• InChIKey: WNYLSNZNCJLARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC Traditional name: 6-(diethylamino)-2,3-dihydrophthalazine-1,4-dione
• Synonyms: 6-(Diethylamino)-2,3-dihydrophthalazine-1,4-dione

Database IDs

• MDL Number: MFCD00157919
• PubChem SID: 161001398
• PubChem CID: 686342

CALCULATED PROPERTIES

• Acid pKa: 13.7054
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.93509233
• LogD (pH = 7.4): 0.9370006
• Log P: 0.9370251
• Molar Refractivity: 66.5406 cm^3
• Polarizability: 23.797802 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false